Urolithin B-3-glucuronide
Showing entry for Urolithin B-3-glucuronide
Identification
- PhytoHub ID
- PHUB001395
- Name
- Urolithin B-3-glucuronide
- Systematic Name
- urolithin-3-glucuronide
- Synonyms
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
- urolithin B-3-O-glucuronide
- urolithin-B-glucuronide
- CAS Number
- 823806-74-2
- Average Mass
- 388.328
- Monoisotopic Mass
- 388.079432095
- Chemical Formula
- C19H16O9
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
- InChI Key
- MHBWCULXQBVPQT-KSPMYQCISA-N
- InChI Identifier
InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7,13-16,19-22H,(H,23,24)/t13-,14-,15+,16-,19+/m0/s1
- SMILES
O[C@@H]1[C@@H](O)[C@H](OC2=CC3=C(C=C2)C2=CC=CC=C2C(=O)O3)O[C@@H]([C@H]1O)C(O)=O
- Structure
Structure for Urolithin B-3-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 1.56e+00 g/l
- LogS (ALOGPS)
- -2.40
- LogP (ALOGPS)
- 0.52
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 142.75000000000003
- Refractivity
- 90.9318
- Polarizability
- 36.83903174392313
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6868267697279618
- pKa (strongest acidic)
- 3.1869048816173247
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Ellagitannin metabolites
- Sub-class
- Urolithins (and ellagic acid metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Ellagic acid | Polyphenols | Phenolic acids | Hydroxybenzoic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-benzopyrans", "2-benzopyrans", "Acetals", "Benzenoids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Coumarins and derivatives", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyranones and derivatives", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-o-glucuronide", "2-benzopyran", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin", "Glucuronic acid or derivatives", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxy acid", "Isocoumarin", "Lactone", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Ellagic acid | American cranberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Blackberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Cagaita | Fruit, Tropical fruits | Publications | Show | |
| Ellagic acid | Common walnut | Nuts | Publications | Show | |
| Ellagic acid | Cranberry | Fruit, Berries | Show | ||
| Ellagic acid | European chestnut | Nuts | Publications | Show | |
| Ellagic acid | Grapes | Fruit, Berries | Show | ||
| Ellagic acid | Grumixama juice | Beverages, Non-alcoholic | Publications | Show | |
| Ellagic acid | Jabuticaba | Fruit, Berries | Publications | Show | |
| Ellagic acid | Peach | Fruit, Drupes | Show | ||
| Ellagic acid | Pecan nut | Nuts | Publications | Show | |
| Ellagic acid | Pomegranate | Fruit, Tropical fruits | Publications | Show | |
| Ellagic acid | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Ellagic acid | Red raspberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Strawberry | Fruit, Berries | Publications | Show | |
| Ellagic acid | Whisky | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ellagic acid | Urolithin B-3-glucuronide | human | plasma, urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C19H16O9 | 388.079432095 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|